The melting temperature of the six site potential model of water

被引：69

作者：

Abascal, Jose L. F. ^{[1
]}

Garcia Fernandez, Ramon

Vega, Carlos

Carignano, Marcelo A.

机构：

[1] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis, E-28040 Madrid, Spain

[2] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 16期

关键词：

D O I：

10.1063/1.2360276

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The melting temperature of the six site potential of water is calculated using two different methods. The first one combines free energy calculations with Hamiltonian Gibbs-Duhem integration. The second method is based on the evolution (melting or freezing) of an explicit liquid-ice interface. Both methods yield very similar results, so we propose 289 K as the melting temperature of the model.© 2006 American Institute of Physics.

引用

页数：2

共 23 条

[11] The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface [J].

Fernández, RG ;

Abascal, JLF ;

Vega, C .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (14)

[12] Unit cells for the simulation of hexagonal ice [J].

Hayward, JA ;

Reimers, JR .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (04) :1518-1529

[13] DIRECT EVALUATION OF PHASE COEXISTENCE BY MOLECULAR SIMULATION VIA INTEGRATION ALONG THE SATURATION LINE [J].

KOFKE, DA .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (05) :4149-4162

[14] A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions [J].

Mahoney, MW ;

Jorgensen, WL .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (20) :8910-8922

[15] The melting lines of model systems calculated from coexistence simulations [J].

Morris, JR ;

Song, XY .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (21) :9352-9358

[16] Anisotropy in growth kinetics at interfaces between proton-disordered hexagonal ice and water:: A molecular dynamics study using the six-site model of H2O [J].

Nada, H ;

Furukawa, Y .

JOURNAL OF CRYSTAL GROWTH, 2005, 283 (1-2) :242-256

[17] An intermolecular potential model for the simulation of ice and water near the melting point:: A six-site model of H2O [J].

Nada, H ;

van der Eerden, JPJM .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (16) :7401-7413

[18] Phase diagram of water from computer simulation [J].

Sanz, E ;

Vega, C ;

Abascal, JLF ;

MacDowell, LG .

PHYSICAL REVIEW LETTERS, 2004, 92 (25) :255701-1

[19] Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum [J].

Sturgeon, JB ;

Laird, BB .

PHYSICAL REVIEW B, 2000, 62 (22) :14720-14727

[20] GROMACS: Fast, flexible, and free [J].

Van der Spoel, D ;

Lindahl, E ;

Hess, B ;

Groenhof, G ;

Mark, AE ;

Berendsen, HJC .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (16) :1701-1718

← 1 2 3 →